ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate

C16H21N3O5S — CID 4070884

IUPACethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5S/c1-3-24-15(20)11-25-14-5-4-12(10-13(14)19(22)23)16(21)18-8-6-17(2)7-9-18/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyTVSGVDSVADJHML-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.64
Rot. Bonds6

About ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate

ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate (PubChem CID 4070884) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate
PubChem CID4070884
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H21N3O5S/c1-3-24-15(20)11-25-14-5-4-12(10-13(14)19(22)23)16(21)18-8-6-17(2)7-9-18/h4-5,10H,3,6-9,11H2,1-2H3
InChIKeyTVSGVDSVADJHML-UHFFFAOYSA-N
XLogP1.64
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[(4-methylphenyl)sulfanyl]-3-nitrobenzenecarboxamide
CID 1475007
2-{4-[3-(4-Acetyl-piperazin-1-yl)-3-oxo-propenyl]-2-nitro-phenylsulfanyl}-benzaldehyde
CID 10622923
N-isopropyl-3-nitro-4-(phenylsulfanyl)benzenecarboxamide
CID 1475016
N-(2-acetamidoethyl)-3-nitro-4-phenylsulfanylbenzamide
CID 2450723
1-{4-[(2,5-Difluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 3594855
4-{4-[(2,5-Difluorophenyl)methanesulfonyl]-3-nitrobenzoyl}morpholine
CID 3595025
Methyl 4-{[2-(4-methylpiperidin-1-yl)-2-oxoethyl]thio}-3-nitrobenzoate
CID 3635322
1-{4-[(2-Fluorobenzyl)thio]-3-nitrobenzoyl}-4-methylpiperidine
CID 4050233
1-{4-[(3-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4059150
4-[2-(diethylamino)-2-oxoethyl]sulfanyl-3-nitro-N-propylbenzamide
CID 4246092
N-butyl-4-{[2-(diethylamino)-2-oxoethyl]thio}-3-nitrobenzamide
CID 4246093
1-{4-[(2-Fluorobenzyl)sulfonyl]-3-nitrobenzoyl}-4-methylpiperidine
CID 4530610

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate (CID 4070884) is ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C(=O)N2CCN(C)CC2)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate?
The InChIKey is TVSGVDSVADJHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-24-15(20)11-25-14-5-4-12(10-13(14)19(22)23)16(21)18-8-6-17(2)7-9-18/h4-5,10H,3,6-9,11H2,1-2H3.
What are the key properties of ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate?
ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate has a molecular weight of 367.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-methylpiperazine-1-carbonyl)-2-nitrophenyl]sulfanylacetate is sourced from PubChem (CID 4070884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).